2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid

C14H18N2O3S — CID 3242462

IUPAC2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C14H18N2O3S/c1-2-11(13(17)16-8-3-4-9-16)20-12-10(14(18)19)6-5-7-15-12/h5-7,11H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyYYRZHQLGFVGNFS-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.27
Rot. Bonds5

About 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid

2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 3242462) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID3242462
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C14H18N2O3S/c1-2-11(13(17)16-8-3-4-9-16)20-12-10(14(18)19)6-5-7-15-12/h5-7,11H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyYYRZHQLGFVGNFS-UHFFFAOYSA-N
XLogP2.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Methylthio)nicotinic acid
CID 262400
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid (CID 3242462) is 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid is CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1.
What is the InChIKey of 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is YYRZHQLGFVGNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-11(13(17)16-8-3-4-9-16)20-12-10(14(18)19)6-5-7-15-12/h5-7,11H,2-4,8-9H2,1H3,(H,18,19).
What are the key properties of 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid?
2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3242462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).